1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C23H36BrN3O3S — CID 43876468

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H36BrN3O3S/c1-18-14-19(2)16-26(15-18)11-3-10-25-23(28)21-8-12-27(13-9-21)31(29,30)17-20-4-6-22(24)7-5-20/h4-7,18-19,21H,3,8-17H2,1-2H3,(H,25,28)
InChIKeyFYRZCBNGGXYNON-UHFFFAOYSA-N
MW514.53 g/mol
LogP3.48
Rot. Bonds8

About 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 43876468) has the molecular formula C23H36BrN3O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID43876468
Molecular FormulaC23H36BrN3O3S
Molecular Weight514.53 g/mol
Exact Mass513.17
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H36BrN3O3S/c1-18-14-19(2)16-26(15-18)11-3-10-25-23(28)21-8-12-27(13-9-21)31(29,30)17-20-4-6-22(24)7-5-20/h4-7,18-19,21H,3,8-17H2,1-2H3,(H,25,28)
InChIKeyFYRZCBNGGXYNON-UHFFFAOYSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3236692
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55781972
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 28564477
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 43876468) is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is CC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is FYRZCBNGGXYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrN3O3S/c1-18-14-19(2)16-26(15-18)11-3-10-25-23(28)21-8-12-27(13-9-21)31(29,30)17-20-4-6-22(24)7-5-20/h4-7,18-19,21H,3,8-17H2,1-2H3,(H,25,28).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 43876468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).